MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01534905

Type: Neutral
Formula: C₁₁H₁₂O₄S₂

SMILES:

S(c1ccccc1C(O)=O)C1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1495 kcal/mol

Physical Properties
Molecular Weight: 272.345 g/mol	logS: -2.83746	SlogP: 1.664	Reactive groups: 0

Topological Properties
Globularity: 0.0795589	Sterimol/B1: 2.86733	Sterimol/B2: 3.14289	Sterimol/B3: 4.1047
Sterimol/B4: 6.34375	Sterimol/L: 12.4072

Surface and Volume Properties
Accessible surface: 440.84	Positive charged surface: 226.672	Negative charged surface: 214.168	Volume: 224.625
Hydrophobic surface: 258.032	Hydrophilic surface: 182.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01534906
ENAMINE-ZINC04207326